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Palbociclib impurity 9

CAT: 0013-GTR19280599-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19280599-01Size:50 mg
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Description
Palbociclib impurity 9 is an impurity associated with Palbociclib.
CAS Number
1373038-60-8
Smiles
O=S (=O) (NS (=O) (=O) C1=CC=C (C=C1) C=2C (=NOC2C) C=3C=CC=CC3) C4=CC=C (C=C4) C=5C (=NOC5C) C=6C=CC=CC6
Molecular Formula
C32H25N3O6S2
Molecular Weight
611.69
Notes
For research use only.

Chemical Information

Valdecoxib Impurity B
CAS Number1373038-60-8
PubChem CID56955675
IUPAC Name4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylbenzenesulfonamide
Molecular FormulaC32H25N3O6S2
Molecular Weight611.7
XLogP6.3
Topological Polar Surface Area149
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Heavy Atom Count43
Formal Charge0
Complexity1020
SMILES
CC1=C(C(=NO1)C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)NS(=O)(=O)C4=CC=C(C=C4)C5=C(ON=C5C6=CC=CC=C6)C
InChI
InChI=1S/C32H25N3O6S2/c1-21-29(31(33-40-21)25-9-5-3-6-10-25)23-13-17-27(18-14-23)42(36,37)35-43(38,39)28-19-15-24(16-20-28)30-22(2)41-34-32(30)26-11-7-4-8-12-26/h3-20,35H,1-2H3
InChIKey
FDUYPVXQEAKTGG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Valdecoxib Impurity B
CAS: 1373038-60-8
CID: 56955675
Formula: C32H25N3O6S2
MW: 611.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight611.7
XLogP36.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass611.11847787
Monoisotopic Mass611.11847787
Topological Polar Surface Area149 Ų
Heavy Atom Count43
Formal Charge0
Complexity1020
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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